On Thu, Jul 02, 2020, Nada Afiva wrote:
>I would like to use triclinic box shape for my system, but I am not sure
>how to assign it in tleap. If anyone knows, please helps.
tleap doesn't know how to do this, aside from the special case of
solvating with a truncated octahedron, via SolvateBox. For a more
general case, use tleap's setBox command to create a periodic system,
then use the ChBox program (outside tleap) to enter the actual
dimensions you want.
>Another question, is there any paper which compares truncated octahedron and
>triclinic box shape?
There are, but I can't seem to find the one I used to rely on now.
Check out the gromacs manual page, which may have the information you
want:
http://manual.gromacs.org/documentation/2019/reference-manual/algorithms/periodic-boundary-conditions.html
...good luck....dac
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Received on Thu Jul 02 2020 - 06:00:03 PDT
